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PUBCHEM-ZINC05824883

 MMsINC code: MMs03402202
Type: Tautomer
Formula: C23H25N3O2
SMILES:   O=C(C\C(=N/C(Cc1c2c([nH]c1)cccc2)C(=O)NCc1ccccc1)\C)C
InChI:   InChI=1/C23H25N3O2/c1-16(12-17(2)27)26-22(23(28)25-14-18-8-4-3-5-9-18)13-19-15-24-21-11-7-6-10-20(19)21/h3-11,15,22,24H,12-14H2,1-2H3,(H,25,28)/b26-16-/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -4.30439  SlogP: 4.10177  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.217845  Sterimol/B1: 2.26286  Sterimol/B2: 5.25207  Sterimol/B3: 6.50897
  Sterimol/B4: 7.72382  Sterimol/L: 15.2541 
 
 Surface and Volume Properties
  Accessible surface: 658.704  Positive charged surface: 408.317  Negative charged surface: 247.678  Volume: 380.75
  Hydrophobic surface: 562.568  Hydrophilic surface: 96.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03402201
PUBCHEM-ZINC05824883